(3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H21ClF3N3O3 — CID 6354432

About (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 6354432) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 6354432
• Molecular Formula: C25H21ClF3N3O3
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.12
• IUPAC Name: (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21
• InChI: InChI=1S/C25H21ClF3N3O3/c1-11-5-7-14-20(12(11)2)30-23(35)24(14)19-18(16-4-3-9-31(16)24)21(33)32(22(19)34)17-10-13(25(27,28)29)6-8-15(17)26/h5-8,10,16,18-19H,3-4,9H2,1-2H3,(H,30,35)/t16-,18+,19+,24+/m1/s1
• InChIKey: BGHVDJNBCWPPKQ-HCWCBTOOSA-N
• XLogP: 4.41
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 6354432) is (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

What is the SMILES notation for (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21.

What is the InChIKey of (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is BGHVDJNBCWPPKQ-HCWCBTOOSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-11-5-7-14-20(12(11)2)30-23(35)24(14)19-18(16-4-3-9-31(16)24)21(33)32(22(19)34)17-10-13(25(27,28)29)6-8-15(17)26/h5-8,10,16,18-19H,3-4,9H2,1-2H3,(H,30,35)/t16-,18+,19+,24+/m1/s1.

What are the key properties of (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

(3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 503.91 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 6354432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).